tert-butyl 2-(3-bromoindol-1-yl)propanoate

C15H18BrNO2 — CID 66338478

IUPACtert-butyl 2-(3-bromoindol-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(Br)c2ccccc21
InChIInChI=1S/C15H18BrNO2/c1-10(14(18)19-15(2,3)4)17-9-12(16)11-7-5-6-8-13(11)17/h5-10H,1-4H3
InChIKeyPCGVEFCFHBKQSB-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl 2-(3-bromoindol-1-yl)propanoate

tert-butyl 2-(3-bromoindol-1-yl)propanoate (PubChem CID 66338478) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is tert-butyl 2-(3-bromoindol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromoindol-1-yl)propanoate
PubChem CID66338478
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Nametert-butyl 2-(3-bromoindol-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(Br)c2ccccc21
InChIInChI=1S/C15H18BrNO2/c1-10(14(18)19-15(2,3)4)17-9-12(16)11-7-5-6-8-13(11)17/h5-10H,1-4H3
InChIKeyPCGVEFCFHBKQSB-UHFFFAOYSA-N
XLogP4.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromoindol-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-bromoindol-1-yl)propanoate (CID 66338478) is tert-butyl 2-(3-bromoindol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-bromoindol-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-bromoindol-1-yl)propanoate is CC(C(=O)OC(C)(C)C)n1cc(Br)c2ccccc21.
What is the InChIKey of tert-butyl 2-(3-bromoindol-1-yl)propanoate?
The InChIKey is PCGVEFCFHBKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-10(14(18)19-15(2,3)4)17-9-12(16)11-7-5-6-8-13(11)17/h5-10H,1-4H3.
What are the key properties of tert-butyl 2-(3-bromoindol-1-yl)propanoate?
tert-butyl 2-(3-bromoindol-1-yl)propanoate has a molecular weight of 324.22 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromoindol-1-yl)propanoate is sourced from PubChem (CID 66338478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).